Detailed information for compound 1132938

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.425 | Formula: C22H20FN5O2
  • H donors: 0 H acceptors: 3 LogP: 3.53 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nc(N2CCOCC2)c2c(n1)n(cn2)c1ccc(cc1)F
  • InChi: 1S/C22H20FN5O2/c1-29-18-8-2-15(3-9-18)20-25-21(27-10-12-30-13-11-27)19-22(26-20)28(14-24-19)17-6-4-16(23)5-7-17/h2-9,14H,10-13H2,1H3
  • InChiKey: YOEWILLBBFANTC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0684 0.0682
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1014 0.0973
Brugia malayi Latrophilin receptor protein 2 0.005 0.0785 0.0967
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.019 0.1445
Loa Loa (eye worm) TAR-binding protein 0.0062 0.1014 0.1247
Mycobacterium tuberculosis Conserved protein 0.0037 0.0545 0.098
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0373 0.0457
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.0785 0.0783
Schistosoma mansoni survival motor neuron protein 0.005 0.0785 0.0743
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0545 1
Brugia malayi hypothetical protein 0.0182 0.3304 0.4071
Echinococcus granulosus tar DNA binding protein 0.0062 0.1014 0.1013
Echinococcus granulosus cpg binding protein 0.003 0.0404 0.0402
Brugia malayi TAR-binding protein 0.0062 0.1014 0.125
Loa Loa (eye worm) hypothetical protein 0.0435 0.8117 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0545 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.0785 0.0783
Brugia malayi hypothetical protein 0.0025 0.0303 0.0374
Loa Loa (eye worm) hypothetical protein 0.012 0.2126 0.2618
Loa Loa (eye worm) beta-lactamase 0.0037 0.0545 0.0669
Echinococcus multilocularis Protein lozenge 0.0055 0.0875 0.0873
Mycobacterium tuberculosis Conserved protein 0.0037 0.0545 0.098
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0303 0.4175
Brugia malayi hypothetical protein 0.0435 0.8117 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.013 0.0157
Onchocerca volvulus 0.0037 0.0545 0.0222
Brugia malayi CXXC zinc finger family protein 0.0028 0.0373 0.0459
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.0785 0.0783
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.1252 0.125
Brugia malayi Calcitonin receptor-like protein seb-1 0.0158 0.2835 0.3493
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.019 0.0188
Loa Loa (eye worm) runx1 0.0055 0.0875 0.1075
Echinococcus multilocularis dnaJ subfamily B 0.0402 0.7483 0.7483
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.013 0.0128
Brugia malayi beta-lactamase 0.0037 0.0545 0.0672
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.019 0.0234
Onchocerca volvulus 0.0435 0.8117 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0545 1
Echinococcus granulosus dnaJ subfamily B 0.0402 0.7483 0.7483
Brugia malayi beta-lactamase family protein 0.0037 0.0545 0.0672
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.019 0.5
Brugia malayi Serine/threonine-protein kinase SULU 0.0182 0.3304 0.4071
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.019 0.0142
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0158 0.2835 0.3491
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0545 0.098
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.0785 0.0783
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0303 0.4175
Brugia malayi beta-lactamase family protein 0.0037 0.0545 0.0672
Loa Loa (eye worm) hypothetical protein 0.0244 0.4487 0.5527
Trichomonas vaginalis esterase, putative 0.0037 0.0545 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.2835 0.3491
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0545 0.098
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.1252 0.125
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0545 0.098
Echinococcus multilocularis tar DNA binding protein 0.0062 0.1014 0.1013
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.019 0.1445
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0684 0.0682
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0684 0.0641
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0853 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0545 0.0669
Brugia malayi hypothetical protein 0.0016 0.0138 0.017
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1014 0.0973
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0545 1
Onchocerca volvulus 0.005 0.0785 0.0532
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.1252 0.1212
Schistosoma mansoni hypothetical protein 0.0074 0.1252 0.1212
Schistosoma mansoni hypothetical protein 0.0402 0.7483 0.7472
Schistosoma mansoni cpg binding protein 0.0028 0.0373 0.0329
Loa Loa (eye worm) hypothetical protein 0.0025 0.0303 0.0371
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.019 0.0188
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0545 0.0543
Brugia malayi hypothetical protein 0.0244 0.4487 0.5528
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0046 0.0043
Echinococcus multilocularis serine:threonine protein kinase TAO1 0.0182 0.3304 0.3303
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0684 0.084
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.013 0.0128
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0303 0.4175
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.013 0.0128
Brugia malayi RNA binding protein 0.0062 0.1014 0.125
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.019 0.1445
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0545 0.098
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0545 1
Schistosoma mansoni cpg binding protein 0.003 0.0404 0.036
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0545 1
Echinococcus multilocularis survival motor neuron protein 1 0.0244 0.4487 0.4486
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0545 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0684 0.0682
Mycobacterium leprae Probable lipase LipE 0.0037 0.0545 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.0785 0.0965
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0785 0.0967
Brugia malayi isocitrate dehydrogenase 0.0015 0.013 0.016
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0545 0.0669
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.013 0.0128
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0303 0.4175
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0303 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0684 0.0641
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.019 0.3461
Mycobacterium ulcerans lipase LipD 0.0037 0.0545 1
Echinococcus granulosus serine:threonine protein kinase TAO1 0.0182 0.3304 0.3303
Leishmania major hypothetical protein, conserved 0.0037 0.0545 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1014 0.0973
Loa Loa (eye worm) hypothetical protein 0.005 0.0785 0.0965
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0545 0.098
Brugia malayi hypothetical protein 0.012 0.2126 0.262
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.019 0.0231
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.019 0.1445
Entamoeba histolytica hypothetical protein 0.0074 0.1252 1
Schistosoma mansoni ap endonuclease 0.0019 0.019 0.0145
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0684 0.0682
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0545 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0975 0.0934
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0684 0.0843
Schistosoma mansoni hypothetical protein 0.0534 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0684 0.0641
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0303 1
Schistosoma mansoni hypothetical protein 0.005 0.0785 0.0743
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0158 0.2835 0.3493
Echinococcus multilocularis geminin 0.0534 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0238 0.4367 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0545 0.0543
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.013 0.0085
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.013 0.0128
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0545 1
Entamoeba histolytica hypothetical protein 0.0074 0.1252 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0545 0.0669
Onchocerca volvulus Huntingtin homolog 0.012 0.2126 0.2264
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1014 0.0973
Leishmania major hypothetical protein, conserved 0.0025 0.0303 0.4175
Toxoplasma gondii ABC1 family protein 0.0037 0.0545 0.5741
Mycobacterium ulcerans hypothetical protein 0.0037 0.0545 1
Schistosoma mansoni serine/threonine protein kinase 0.0182 0.3304 0.3274
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.019 0.1445
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0303 0.2397
Schistosoma mansoni cpg binding protein 0.003 0.0404 0.036
Schistosoma mansoni hypothetical protein 0.0534 1 1
Echinococcus multilocularis cpg binding protein 0.003 0.0404 0.0402
Loa Loa (eye worm) hypothetical protein 0.0435 0.8117 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.019 0.5
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0545 0.098
Schistosoma mansoni ap endonuclease 0.0019 0.019 0.0145
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.019 0.5
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0545 1
Loa Loa (eye worm) STE/STE20/TAO protein kinase 0.0182 0.3304 0.407
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.1014 0.125
Brugia malayi Isocitrate dehydrogenase 0.0015 0.013 0.016
Loa Loa (eye worm) hypothetical protein 0.0037 0.0545 0.0669
Brugia malayi hypothetical protein 0.0074 0.1252 0.1543
Schistosoma mansoni lozenge 0.0055 0.0875 0.0833
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0046 0.0043
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0545 0.0502
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0545 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.1014 0.1247
Echinococcus granulosus survival motor neuron protein 1 0.0244 0.4487 0.4486
Loa Loa (eye worm) hypothetical protein 0.0037 0.0545 0.0669
Schistosoma mansoni hypothetical protein 0.0108 0.1886 0.1849
Mycobacterium ulcerans beta-lactamase 0.0037 0.0545 1
Echinococcus multilocularis GPCR, family 2 0.005 0.0785 0.0783
Brugia malayi latrophilin 2 splice variant baaae 0.0108 0.1886 0.2324
Echinococcus granulosus GPCR family 2 0.005 0.0785 0.0783
Loa Loa (eye worm) hypothetical protein 0.0037 0.0545 0.0669
Loa Loa (eye worm) hypothetical protein 0.0108 0.1886 0.2322
Schistosoma mansoni hypothetical protein 0.005 0.0785 0.0743
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0545 0.0502
Onchocerca volvulus 0.0037 0.0545 0.0222
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.013 0.0128
Loa Loa (eye worm) hypothetical protein 0.012 0.2126 0.2618
Onchocerca volvulus Huntingtin homolog 0.012 0.2126 0.2264
Onchocerca volvulus 0.0037 0.0545 0.0222
Schistosoma mansoni hypothetical protein 0.005 0.0785 0.0743
Entamoeba histolytica hypothetical protein 0.0074 0.1252 1
Entamoeba histolytica hypothetical protein 0.0074 0.1252 1
Loa Loa (eye worm) RNA binding protein 0.0062 0.1014 0.1247
Loa Loa (eye worm) hypothetical protein 0.0037 0.0545 0.0669
Schistosoma mansoni hypothetical protein 0.005 0.0785 0.0743
Mycobacterium tuberculosis Conserved protein 0.0037 0.0545 0.098
Schistosoma mansoni hypothetical protein 0.005 0.0785 0.0743
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0545 0.5
Toxoplasma gondii exonuclease III APE 0.0019 0.019 0.083
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0545 0.0672
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0545 0.098
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1014 0.0973
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.0785 0.0967

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 3 % Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells at 10 uM after 30 mins by beta scintillation counting ChEMBL. 20382540
Inhibition (binding) = 5 % Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells at 10 uM after 30 mins by beta scintillation counting ChEMBL. 20382540
Inhibition (binding) = 18.8 % Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells at 10 uM after 60 mins by beta scintillation counting ChEMBL. 20382540
Inhibition (binding) = 31.8 % Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells at 10 uM after 180 mins by beta scintillation counting ChEMBL. 20382540

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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